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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for NHF2 (difluoramine)
1A' CS
1910171554
InChI=1S/F2HN/c1-3-2/h3H INChIKey=ULFHSQLFQYTZLS-UHFFFAOYSA-N
CCD/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0374 |
0.5786 |
0.0000 |
|
0.0000 |
0.5700 |
0.1063 |
H2 |
-0.9360 |
0.8908 |
0.0000 |
|
0.0000 |
0.9962 |
-0.8229 |
F3 |
0.0374 |
-0.2745 |
1.0830 |
|
1.0830 |
-0.2770 |
0.0044 |
F4 |
0.0374 |
-0.2745 |
-1.0830 |
|
-1.0830 |
-0.2770 |
0.0044 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
F3 |
F4 |
N1 |
|
1.0223 |
1.3787 |
1.3787 |
H2 |
1.0223 |
| 1.8651 |
1.8651 |
F3 |
1.3787 |
1.8651 |
| 2.1661 |
F4 |
1.3787 |
1.8651 |
2.1661 |
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Maximum atom distance is 2.1661Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
N1 |
F4 |
103.542 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
F3 |
100.892 |
|
H2 |
N1 |
F4 |
100.892 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.